1-(azepan-1-yl)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(1-azepanyl)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]thio]ethanone Formula: C21H30N4OS MolecularWeight: 386.5541

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C)SCC(=O)N3CCCCCC3

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C)SCC(=O)N3CCCCCC3

InChI

InChI=1S/C21H30N4OS/c1-21(2,3)17-11-9-16(10-12-17)19-22-23-20(24(19)4)27-15-18(26)25-13-7-5-6-8-14-25/h9-12H,5-8,13-15H2,1-4H3